Primary working directories : /scratch/8115502 Secondary working directories : /scratch/8115502 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-via-16ooh-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node119.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -1.252786251 0.4182004865 1.7583891395 H -1.0670620661 -0.5384893951 2.2449090011 H -0.5687808033 1.1572852155 2.1722911 H -2.2731612994 0.7259390238 1.9780077442 C -1.0362227865 0.3272558612 0.2670215486 H -1.3729876565 1.229325779 -0.2400221958 C 0.4069346746 0.0392347048 -0.1666349536 H 0.3991645474 -0.1166030206 -1.2499715928 C 1.0499050688 -1.1520233281 0.5245185742 H 0.3305042537 -1.972287456 0.5078557769 H 1.2224816713 -0.9022799854 1.5729619402 C 2.3534785811 -1.5857704179 -0.1327500075 H 3.086912424 -0.7806029268 -0.118444787 H 2.7830011026 -2.4405666346 0.3881266417 H 2.1875847633 -1.8766456778 -1.1710455221 O -1.8820043276 -0.7561362013 -0.2109456031 O -2.047294953 -0.718669799 -1.501518345 H 1.553470206 2.2512134224 -1.3448876646 O 1.2323332789 1.1552121742 0.1374892154 O 0.8483845717 2.248939175 -0.6893650105 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.20 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node119.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 11:22:29 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.367422916 0.790284388 3.322873906 2 H 1.00 -2.016455070 -1.017597481 4.242263202 3 H 1.00 -1.074839947 2.186952113 4.105035257 4 H 1.00 -4.295652308 1.371825943 3.737892922 5 C 6.00 -1.958177278 0.618423953 0.504597598 6 H 1.00 -2.594570653 2.323089049 -0.453576216 7 C 6.00 0.768995088 0.074142847 -0.314894426 8 H 1.00 0.754311676 -0.220347775 -2.362103982 9 C 6.00 1.984033044 -2.177008587 0.991196456 10 H 1.00 0.624562525 -3.727083144 0.959708333 11 H 1.00 2.310155559 -1.705062066 2.972467282 12 C 6.00 4.447429974 -2.996671797 -0.250861158 13 H 1.00 5.833419073 -1.475125749 -0.223828209 14 H 1.00 5.259109907 -4.612002545 0.733453057 15 H 1.00 4.133936092 -3.546346377 -2.212955324 16 O 8.00 -3.556472757 -1.428890339 -0.398629418 17 O 8.00 -3.868826771 -1.358089099 -2.837458453 18 H 1.00 2.935633243 4.254176832 -2.541469364 19 O 8.00 2.328772400 2.183034633 0.259816963 20 O 8.00 1.603214495 4.249879127 -1.302711074 Bond lengths in Bohr (Angstrom) 1-2 2.058371191 1-3 2.057480946 1-4 2.056331675 1-5 2.853015834 5-6 2.056447586 ( 1.089243122) ( 1.088772025) ( 1.088163856) ( 1.509750956) ( 1.088225194) 5- 7 2.899185785 5-16 2.749884232 7- 8 2.068334426 7- 9 2.872259286 7-19 2.685260324 ( 1.534183042) ( 1.455176063) ( 1.094515439) ( 1.519934152) ( 1.420978564) 9-10 2.062009391 9-11 2.062649631 9-12 2.877999189 12-13 2.058348595 12-14 2.058395543 ( 1.091168374) ( 1.091507175) ( 1.522971578) ( 1.089231165) ( 1.089256009) 12-15 2.061609583 16-17 2.459769279 18-20 1.819307640 19-20 2.690682870 ( 1.090956805) ( 1.301653842) ( 0.962736139) ( 1.423848051) Bond angles 1- 5- 6 111.46538576 1- 5- 7 115.17992982 1- 5-16 106.61480433 2- 1- 3 108.62045331 2-1-4 108.54978725 2-1-5 111.33708510 3-1-4 108.68705593 3-1-5 109.04440939 4- 1- 5 110.54300140 5- 7- 8 107.44726323 5- 7- 9 114.61579506 5- 7-19 109.78343588 5-16-17 112.21237243 6- 5- 7 108.36201059 6- 5-16 106.51360403 7- 5-16 108.30790320 7- 9-10 107.65780110 7- 9-11 108.92566622 7- 9-12 112.89569652 7-19-20 108.80511862 8- 7- 9 109.96786707 8- 7-19 109.13420449 9- 7-19 105.81225700 9-12-13 111.10948808 9-12-14 110.77172572 9-12-15 110.88640542 10- 9-11 106.91235247 10- 9-12 110.09826435 11- 9-12 110.14370810 13-12-14 107.95647999 13-12-15 108.17866412 14-12-15 107.80874374 18-20-19 101.52136184 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 505.37358238 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.233E+00 0.257E+00 0.290E+00 0.342E+00 0.353E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 70.6%) Node minimum: 1.049 MB, node maximum: 1.049 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1404863. AND WROTE 158468. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.08 SEC SORT2 READ 1117989. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.50 0.37 REAL TIME * 1.07 SEC DISK USED * 33.66 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.60604368 1368.954564 1.06693 0.07405 0.52535 0 start 2 0.000D+00 0.809D-02 -488.69871597 1367.725244 0.84771 0.18034 0.04440 1 diag,B 3 0.125D-01 0.277D-02 -488.71415710 1366.709213 0.68797 0.09149 0.02871 2 diag,B 4 0.418D-02 0.133D-02 -488.72250501 1366.302860 0.58940 0.03908 -0.04595 3 diag,B 5 0.325D-02 0.832D-03 -488.72674545 1366.282318 0.54795 0.01186 -0.08504 4 diag,B 6 0.235D-02 0.547D-03 -488.72940464 1366.242624 0.51692 -0.00423 -0.10518 5 diag,B 7 0.332D-02 0.122D-03 -488.72943362 1366.273319 0.52456 0.00410 -0.11180 6 fixocc 8 0.250D-03 0.661D-04 -488.72944864 1366.260963 0.52273 0.00161 -0.11014 7 diag,B 9 0.335D-03 0.206D-04 -488.72945017 1366.265324 0.52376 0.00215 -0.11095 8 diag,B 10 0.747D-04 0.758D-05 -488.72945067 1366.265443 0.52392 0.00222 -0.11106 9 orth 11 0.243D-04 0.663D-05 -488.72945128 1366.265393 0.52396 0.00227 -0.11111 9 diag,B 12 0.309D-04 0.617D-05 -488.72945292 1366.265328 0.52387 0.00222 -0.11112 9 diag,B 13 0.951D-04 0.521D-05 -488.72945545 1366.266206 0.52387 0.00213 -0.11125 9 diag,B 14 0.227D-03 0.278D-05 -488.72945605 1366.266417 0.52400 0.00203 -0.11125 9 diag,B 15 0.144D-03 0.115D-05 -488.72945608 1366.266357 0.52405 0.00198 -0.11126 9 diag,B 16 0.280D-04 0.508D-06 -488.72945608 1366.266369 0.52407 0.00196 -0.11129 9 diag,B 17 0.693D-05 0.209D-06 -488.72945608 1366.266354 0.52407 0.00196 -0.11128 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729456083271 Nuclear energy 505.37358238 One-electron energy -1677.23621537 Two-electron energy 683.13317690 Virial quotient -1.00911895 !RHF STATE 1.1 Dipole moment 0.52406983 0.00196215 -0.11128398 Dipole moment /Debye 1.33196541 0.00498696 -0.28283714 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.345084 -20.332594 -20.318671 -20.316956 -11.112576 -11.111737 -11.059953 -11.052496 -11.045698 -1.458108 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.413290 -1.165645 -1.092046 -1.010934 -0.955905 -0.891499 -0.819880 -0.737718 -0.642919 -0.634331 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.623197 -0.579486 -0.573258 -0.563179 -0.537989 -0.519033 -0.508877 -0.494891 -0.482683 -0.468359 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.461952 -0.440550 -0.421085 -0.372252 -0.356257 -0.335695 -0.456286 0.452032 0.490830 HOMO 37.1 -0.456286 = -12.4162eV LUMO 38.1 0.452032 = 12.3004eV LUMO-HOMO 0.908317 = 24.7166eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.66 0.16 0.37 REAL TIME * 1.55 SEC DISK USED * 98.07 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.367422916 0.790284388 3.322873906 2 H 1.00 -2.016455070 -1.017597481 4.242263202 3 H 1.00 -1.074839947 2.186952113 4.105035257 4 H 1.00 -4.295652308 1.371825943 3.737892922 5 C 6.00 -1.958177278 0.618423953 0.504597598 6 H 1.00 -2.594570653 2.323089049 -0.453576216 7 C 6.00 0.768995088 0.074142847 -0.314894426 8 H 1.00 0.754311676 -0.220347775 -2.362103982 9 C 6.00 1.984033044 -2.177008587 0.991196456 10 H 1.00 0.624562525 -3.727083144 0.959708333 11 H 1.00 2.310155559 -1.705062066 2.972467282 12 C 6.00 4.447429974 -2.996671797 -0.250861158 13 H 1.00 5.833419073 -1.475125749 -0.223828209 14 H 1.00 5.259109907 -4.612002545 0.733453057 15 H 1.00 4.133936092 -3.546346377 -2.212955324 16 O 8.00 -3.556472757 -1.428890339 -0.398629418 17 O 8.00 -3.868826771 -1.358089099 -2.837458453 18 H 1.00 2.935633243 4.254176832 -2.541469364 19 O 8.00 2.328772400 2.183034633 0.259816963 20 O 8.00 1.603214495 4.249879127 -1.302711074 Bond lengths in Bohr (Angstrom) 1-2 2.058371191 1-3 2.057480946 1-4 2.056331675 1-5 2.853015834 5-6 2.056447586 ( 1.089243122) ( 1.088772025) ( 1.088163856) ( 1.509750956) ( 1.088225194) 5- 7 2.899185785 5-16 2.749884232 7- 8 2.068334426 7- 9 2.872259286 7-19 2.685260324 ( 1.534183042) ( 1.455176063) ( 1.094515439) ( 1.519934152) ( 1.420978564) 9-10 2.062009391 9-11 2.062649631 9-12 2.877999189 12-13 2.058348595 12-14 2.058395543 ( 1.091168374) ( 1.091507175) ( 1.522971578) ( 1.089231165) ( 1.089256009) 12-15 2.061609583 16-17 2.459769279 18-20 1.819307640 19-20 2.690682870 ( 1.090956805) ( 1.301653842) ( 0.962736139) ( 1.423848051) Bond angles 1- 5- 6 111.46538576 1- 5- 7 115.17992982 1- 5-16 106.61480433 2- 1- 3 108.62045331 2-1-4 108.54978725 2-1-5 111.33708510 3-1-4 108.68705593 3-1-5 109.04440939 4- 1- 5 110.54300140 5- 7- 8 107.44726323 5- 7- 9 114.61579506 5- 7-19 109.78343588 5-16-17 112.21237243 6- 5- 7 108.36201059 6- 5-16 106.51360403 7- 5-16 108.30790320 7- 9-10 107.65780110 7- 9-11 108.92566622 7- 9-12 112.89569652 7-19-20 108.80511862 8- 7- 9 109.96786707 8- 7-19 109.13420449 9- 7-19 105.81225700 9-12-13 111.10948808 9-12-14 110.77172572 9-12-15 110.88640542 10- 9-11 106.91235247 10- 9-12 110.09826435 11- 9-12 110.14370810 13-12-14 107.95647999 13-12-15 108.17866412 14-12-15 107.80874374 18-20-19 101.52136184 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 505.37358238 Eigenvalues of metric 1 0.184E-02 0.312E-02 0.396E-02 0.484E-02 0.862E-02 0.999E-02 0.125E-01 0.138E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 467.403 MB (compressed) written to integral file ( 43.9%) Node minimum: 62.128 MB, node maximum: 73.925 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 133166761. AND WROTE 16740177. INTEGRALS IN 49 RECORDS. CPU TIME: 2.86 SEC, REAL TIME: 3.56 SEC SORT2 READ 117530961. AND WROTE 135655156. INTEGRALS IN 1750 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.59 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.84 5.17 0.16 0.37 REAL TIME * 8.05 SEC DISK USED * 1.93 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999528 <11.1|11.1> = 0.999671 <12.1|12.1> = 0.999626 <13.1|13.1> = 0.999488 <14.1|14.1> = 0.999819 <15.1|15.1> = 0.999697 <16.1|16.1> = 0.999722 <17.1|17.1> = 0.999675 <18.1|18.1> = 0.999329 <19.1|19.1> = 0.998269 <20.1|20.1> = 0.998700 <21.1|21.1> = 0.998072 <22.1|22.1> = 0.998655 <23.1|23.1> = 0.998374 <24.1|24.1> = 0.997757 <25.1|25.1> = 0.997705 <26.1|26.1> = 0.998984 <27.1|27.1> = 0.998588 <28.1|28.1> = 0.997543 <29.1|29.1> = 0.998486 <30.1|30.1> = 0.997527 <31.1|31.1> = 0.999193 <32.1|32.1> = 0.997372 <33.1|33.1> = 0.998069 <34.1|34.1> = 0.995881 <35.1|35.1> = 0.996199 <36.1|36.1> = 0.996116 <37.1|37.1> = 0.994856 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.37893813 1373.380631 0.51651 0.00929 -0.11871 0 start 2 0.000D+00 0.126D-01 -494.93648463 1361.767884 0.46639 0.00930 -0.02424 1 diag,B 3 0.204D-01 0.277D-02 -494.98441500 1362.797293 0.57217 0.00505 -0.07115 2 diag,B 4 0.611D-02 0.969D-03 -494.99345983 1362.267104 0.62189 0.04194 -0.06711 3 diag,B 5 0.228D-02 0.376D-03 -494.99554396 1362.310168 0.65609 0.05675 -0.06176 4 diag,B 6 0.100D-02 0.139D-03 -494.99590492 1362.339425 0.67393 0.06871 -0.05114 5 diag,B 7 0.478D-03 0.407D-04 -494.99594046 1362.338401 0.67832 0.07173 -0.04775 6 diag,B 8 0.109D-03 0.189D-04 -494.99595329 1362.339058 0.68040 0.07247 -0.04380 7 orth 9 0.515D-04 0.122D-04 -494.99595825 1362.341209 0.68156 0.07315 -0.04260 8 diag,B 10 0.279D-04 0.671D-05 -494.99596086 1362.337785 0.68235 0.07336 -0.04146 9 diag,B 11 0.258D-04 0.279D-05 -494.99596122 1362.337096 0.68261 0.07349 -0.04119 9 diag,B 12 0.111D-04 0.847D-06 -494.99596124 1362.336980 0.68262 0.07352 -0.04120 9 diag,B 13 0.291D-05 0.328D-06 -494.99596124 1362.336840 0.68264 0.07354 -0.04114 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995961242549 Nuclear energy 505.37358238 One-electron energy -1681.53796356 Two-electron energy 681.16841993 Virial quotient -1.00023720 !RHF STATE 1.1 Dipole moment 0.68264077 0.07353896 -0.04113930 Dipole moment /Debye 1.73498614 0.18690515 -0.10455883 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.652174 -20.646451 -20.629854 -20.629412 -11.295895 -11.294812 -11.236000 -11.231868 -11.226698 -1.549107 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.496706 -1.244080 -1.174417 -1.059338 -1.012641 -0.936483 -0.862021 -0.793255 -0.735009 -0.706039 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.691087 -0.673168 -0.656046 -0.635333 -0.598371 -0.586650 -0.569648 -0.553908 -0.535936 -0.529993 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.516171 -0.497944 -0.484716 -0.475564 -0.465172 -0.440447 -0.556222 0.175638 0.188373 HOMO 37.1 -0.556222 = -15.1356eV LUMO 38.1 0.175638 = 4.7793eV LUMO-HOMO 0.731859 = 19.9149eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.93 3.09 5.17 0.16 0.37 REAL TIME * 11.49 SEC DISK USED * 1.98 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.367422916 0.790284388 3.322873906 2 H 1.00 -2.016455070 -1.017597481 4.242263202 3 H 1.00 -1.074839947 2.186952113 4.105035257 4 H 1.00 -4.295652308 1.371825943 3.737892922 5 C 6.00 -1.958177278 0.618423953 0.504597598 6 H 1.00 -2.594570653 2.323089049 -0.453576216 7 C 6.00 0.768995088 0.074142847 -0.314894426 8 H 1.00 0.754311676 -0.220347775 -2.362103982 9 C 6.00 1.984033044 -2.177008587 0.991196456 10 H 1.00 0.624562525 -3.727083144 0.959708333 11 H 1.00 2.310155559 -1.705062066 2.972467282 12 C 6.00 4.447429974 -2.996671797 -0.250861158 13 H 1.00 5.833419073 -1.475125749 -0.223828209 14 H 1.00 5.259109907 -4.612002545 0.733453057 15 H 1.00 4.133936092 -3.546346377 -2.212955324 16 O 8.00 -3.556472757 -1.428890339 -0.398629418 17 O 8.00 -3.868826771 -1.358089099 -2.837458453 18 H 1.00 2.935633243 4.254176832 -2.541469364 19 O 8.00 2.328772400 2.183034633 0.259816963 20 O 8.00 1.603214495 4.249879127 -1.302711074 Bond lengths in Bohr (Angstrom) 1-2 2.058371191 1-3 2.057480946 1-4 2.056331675 1-5 2.853015834 5-6 2.056447586 ( 1.089243122) ( 1.088772025) ( 1.088163856) ( 1.509750956) ( 1.088225194) 5- 7 2.899185785 5-16 2.749884232 7- 8 2.068334426 7- 9 2.872259286 7-19 2.685260324 ( 1.534183042) ( 1.455176063) ( 1.094515439) ( 1.519934152) ( 1.420978564) 9-10 2.062009391 9-11 2.062649631 9-12 2.877999189 12-13 2.058348595 12-14 2.058395543 ( 1.091168374) ( 1.091507175) ( 1.522971578) ( 1.089231165) ( 1.089256009) 12-15 2.061609583 16-17 2.459769279 18-20 1.819307640 19-20 2.690682870 ( 1.090956805) ( 1.301653842) ( 0.962736139) ( 1.423848051) Bond angles 1- 5- 6 111.46538576 1- 5- 7 115.17992982 1- 5-16 106.61480433 2- 1- 3 108.62045331 2-1-4 108.54978725 2-1-5 111.33708510 3-1-4 108.68705593 3-1-5 109.04440939 4- 1- 5 110.54300140 5- 7- 8 107.44726323 5- 7- 9 114.61579506 5- 7-19 109.78343588 5-16-17 112.21237243 6- 5- 7 108.36201059 6- 5-16 106.51360403 7- 5-16 108.30790320 7- 9-10 107.65780110 7- 9-11 108.92566622 7- 9-12 112.89569652 7-19-20 108.80511862 8- 7- 9 109.96786707 8- 7-19 109.13420449 9- 7-19 105.81225700 9-12-13 111.10948808 9-12-14 110.77172572 9-12-15 110.88640542 10- 9-11 106.91235247 10- 9-12 110.09826435 11- 9-12 110.14370810 13-12-14 107.95647999 13-12-15 108.17866412 14-12-15 107.80874374 18-20-19 101.52136184 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 505.37358238 Eigenvalues of metric 1 0.392E-04 0.745E-04 0.964E-04 0.195E-03 0.247E-03 0.277E-03 0.346E-03 0.424E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8962.703 MB (compressed) written to integral file ( 44.2%) Node minimum: 1218.707 MB, node maximum: 1381.499 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533907979. AND WROTE 291784039. INTEGRALS IN 840 RECORDS. CPU TIME: 48.87 SEC, REAL TIME: 74.33 SEC SORT2 READ 2039754735. AND WROTE 2330089245. INTEGRALS IN 32655 RECORDS. CPU TIME: 6.53 SEC, REAL TIME: 10.97 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 78.45 69.51 3.09 5.17 0.16 0.37 REAL TIME * 112.92 SEC DISK USED * 33.41 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999948 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999948 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999948 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999894 <20.1|20.1> = 0.999905 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999884 <23.1|23.1> = 0.999886 <24.1|24.1> = 0.999893 <25.1|25.1> = 0.999924 <26.1|26.1> = 0.999884 <27.1|27.1> = 0.999900 <28.1|28.1> = 0.999909 <29.1|29.1> = 0.999903 <30.1|30.1> = 0.999896 <31.1|31.1> = 0.999878 <32.1|32.1> = 0.999899 <33.1|33.1> = 0.999844 <34.1|34.1> = 0.999848 <35.1|35.1> = 0.999851 <36.1|36.1> = 0.999849 <37.1|37.1> = 0.999819 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.07784090 1362.342979 0.68276 0.07142 -0.03792 0 start 2 0.000D+00 0.299D-02 -495.12803469 1362.858079 0.66770 0.06338 0.00086 1 diag,B 3 0.827D-02 0.477D-03 -495.13137580 1362.499635 0.66906 0.05341 0.00640 2 diag,B 4 0.212D-02 0.108D-03 -495.13175444 1362.428213 0.67315 0.04416 0.01219 3 diag,B 5 0.556D-03 0.316D-04 -495.13179266 1362.361126 0.67710 0.03972 0.01677 4 diag,B 6 0.167D-03 0.111D-04 -495.13179673 1362.363957 0.67847 0.03809 0.01758 5 diag,B 7 0.633D-04 0.447D-05 -495.13179745 1362.363536 0.67929 0.03712 0.01877 6 diag,B 8 0.229D-04 0.203D-05 -495.13179763 1362.363527 0.67955 0.03678 0.01903 7 orth 9 0.804D-05 0.827D-06 -495.13179768 1362.363728 0.67957 0.03659 0.01916 8 diag,B 10 0.464D-05 0.536D-06 -495.13179776 1362.363612 0.67956 0.03657 0.01919 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.131797759361 Nuclear energy 505.37358238 One-electron energy -1681.68718597 Two-electron energy 681.18180583 Virial quotient -1.00100021 !RHF STATE 1.1 Dipole moment 0.67956215 0.03657021 0.01918525 Dipole moment /Debye 1.72716156 0.09294611 0.04876084 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.654995 -20.651071 -20.632197 -20.631613 -11.296310 -11.294933 -11.232536 -11.226358 -11.220359 -1.548284 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.497813 -1.245387 -1.175044 -1.059742 -1.013394 -0.937161 -0.862965 -0.795234 -0.739108 -0.708857 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.693762 -0.677431 -0.659778 -0.638375 -0.600622 -0.589900 -0.572253 -0.556871 -0.538922 -0.532479 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.519194 -0.500191 -0.487616 -0.478903 -0.468449 -0.443609 -0.560081 0.047895 0.050209 HOMO 37.1 -0.560081 = -15.2406eV LUMO 38.1 0.047895 = 1.3033eV LUMO-HOMO 0.607976 = 16.5439eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 127.63 49.19 69.51 3.09 5.17 0.16 0.37 REAL TIME * 176.46 SEC DISK USED * 33.56 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 333.62 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 15.48 sec Construction of ABS: Pseudo-inverse stability 2.28E-10 Smallest eigenvalue of S 1.38E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.35E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.38E-05 (threshold= 1.38E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.50E-10 Smallest eigenvalue of S 1.87E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.87E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.87E-06 (threshold= 1.87E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.68 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.41 sec TOTAL ALPHA BETA Singles Contributions MO -0.004376005 -0.002176954 -0.002199051 Singles Contributions CABS -0.022161915 -0.011131714 -0.011030202 Pure DF-RHF relaxation -0.021862731 CPU time for singles 6.31 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 279.72 sec CPU time for F12 matrices 277.23 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.47342716 -1.99007921 -497.14373970 -2.0119E+00 4.71E-01 16.59 1 1 1 0 0 2 1.47334151 -1.98949632 -497.14315681 5.8289E-04 1.42E-04 68.12 0 0 0 1 1 3 1.47366525 -1.98989406 -497.14355455 -3.9774E-04 1.21E-06 142.51 0 0 0 2 2 4 1.47367158 -1.98989665 -497.14355714 -2.5896E-06 7.40E-09 229.20 0 0 0 3 3 5 1.47367242 -1.98989666 -497.14355715 -1.5589E-08 8.15E-11 328.20 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47676178 -1.99995144 -497.15361193 -1.0055E-02 4.55E-04 400.43 1 1 1 1 1 7 1.47675952 -1.99995264 -497.15361313 -1.1965E-06 1.73E-08 485.82 1 1 1 2 2 8 1.47675990 -1.99995245 -497.15361294 1.9362E-07 4.67E-11 587.38 1 1 1 3 3 CPU time for iterative RMP2-F12 587.38 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347432928 -0.303090063 -0.023439454 -0.020903411 RMP2-F12/3*C(FIX) -0.337377145 -0.295963183 -0.021927729 -0.019486234 RMP2-F12/3*C(DX) -0.341983873 -0.300440050 -0.022008216 -0.019535607 RMP2-F12/3*C(FIX,DX) -0.377552304 -0.334490412 -0.022904715 -0.020157177 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.648143513 -1.233197984 -0.210770902 -0.204174627 RMP2-F12/3C(FIX) -1.995576441 -1.536288048 -0.234210356 -0.225078038 RMP2-F12/3*C(FIX) -1.985520658 -1.529161167 -0.232698631 -0.223660860 RMP2-F12/3*C(DX) -1.990127386 -1.533638034 -0.232779118 -0.223710234 RMP2-F12/3*C(FIX,DX) -2.025695817 -1.567688396 -0.233675617 -0.224331804 Reference energy -495.131797759361 CABS relaxation correction to RHF -0.021862731363 New reference energy -495.153660490725 RMP2-F12 singles (MO) energy -0.004376005379 RMP2-F12 pair energy -1.995576440648 RMP2-F12 correlation energy -1.999952446027 RMP2-F12/3C(FIX) energy -497.153612936752 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46862525 -1.64697167 -496.77876943 -1.64697167 -0.00525829 0.18D-04 0.19D-02 1 1 1645.29 2 1.47310100 -1.65260695 -496.78440471 -0.00563528 -0.00000604 0.52D-06 0.23D-05 2 2 1762.97 3 1.47319538 -1.65267158 -496.78446934 -0.00006463 -0.00000004 0.23D-07 0.95D-08 3 3 1864.10 4 1.47319631 -1.65267135 -496.78446911 0.00000023 0.00000000 0.67D-09 0.11D-09 4 4 1957.54 Norm of t1 vector: 0.03728169 S-energy: -0.00361474 T1 diagnostic: 0.00043916 Norm of t2 vector: 0.68688164 P-energy: -1.64905662 Alpha-Beta: -1.23479980 Alpha-Alpha: -0.21059063 Beta-Beta: -0.20366618 Spin contamination 0.00000000 Reference energy -495.153660490725 RHF-RMP2 correlation energy -1.652671350246 !RHF-RMP2 energy -496.806331840971 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46897401 -1.62484455 -496.75664231 -1.62484455 -0.04772610 0.10D-01 0.80D-02 1 1 3983.03 2 1.50823260 -1.66620602 -496.79800377 -0.04136147 -0.00483249 0.78D-03 0.13D-02 2 2 5817.37 3 1.53018356 -1.67646183 -496.80825959 -0.01025581 -0.00091342 0.68D-03 0.97D-04 3 3 7732.70 4 1.54345033 -1.68058037 -496.81237813 -0.00411855 -0.00029621 0.21D-03 0.33D-04 4 4 9280.49 5 1.55457608 -1.68210855 -496.81390631 -0.00152818 -0.00009703 0.86D-04 0.72D-05 5 5 11552.39 6 1.56332700 -1.68289373 -496.81469149 -0.00078518 -0.00001613 0.91D-05 0.27D-05 6 6 14382.64 7 1.56670025 -1.68319127 -496.81498902 -0.00029754 -0.00000262 0.16D-05 0.43D-06 6 1 16706.30 8 1.56709144 -1.68319508 -496.81499284 -0.00000382 -0.00000057 0.29D-06 0.11D-06 6 3 18479.45 9 1.56742324 -1.68324153 -496.81503929 -0.00004645 -0.00000012 0.83D-07 0.17D-07 6 2 20233.61 10 1.56746514 -1.68324270 -496.81504046 -0.00000117 -0.00000004 0.32D-07 0.36D-08 6 4 22869.07 11 1.56746511 -1.68323896 -496.81503672 0.00000375 -0.00000002 0.19D-07 0.14D-08 6 5 24798.80 12 1.56747724 -1.68323675 -496.81503451 0.00000221 -0.00000001 0.13D-07 0.60D-09 6 6 26816.46 13 1.56746777 -1.68323433 -496.81503209 0.00000242 -0.00000001 0.85D-08 0.46D-09 6 3 28332.72 14 1.56748082 -1.68323567 -496.81503343 -0.00000134 0.00000000 0.33D-08 0.29D-09 6 1 30476.08 Norm of t1 vector: 0.22972858 S-energy: -0.00431069 T1 diagnostic: 0.02140958 D1 diagnostic: 0.13334838 Norm of t2 vector: 0.71742985 P-energy: -1.67892497 Alpha-Beta: -1.30308358 Alpha-Alpha: -0.18942736 Beta-Beta: -0.18641403 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 17 1 1 0.13290979 27 1 1 -0.07030367 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.131797759361 CABS relaxation correction to RHF -0.021862731363 New reference energy -495.153660490725 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004310692227 RCCSD-F12a pair energy -2.015039722603 RCCSD-F12a correlation energy -2.019350414831 Triples (T) contribution -0.067548558788 Total correlation energy -2.086898973619 RHF-RCCSD-F12a energy -497.173010905556 RHF-RCCSD[T]-F12a energy -497.244666463555 RHF-RCCSD-T-F12a energy -497.239567941755 !RHF-RCCSD(T)-F12a energy -497.240559464344 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 68102.56 67974.93 49.19 69.51 3.09 5.17 0.16 0.37 REAL TIME * 87880.65 SEC DISK USED * 144.11 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.24055946 -495.13179776 -494.99596124 -488.72945608 ********************************************************************************************************************************** Variable memory released